tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate

C25H35N3O7S — CID 101151477

About tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate (PubChem CID 101151477) has the molecular formula C25H35N3O7S and a molecular weight of 521.64 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 101151477
• Molecular Formula: C25H35N3O7S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.22
• IUPAC Name: tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H35N3O7S/c1-18(2)16-27(36(33,34)21-13-9-12-20(15-21)28(31)32)17-23(29)22(14-19-10-7-6-8-11-19)26-24(30)35-25(3,4)5/h6-13,15,18,22-23,29H,14,16-17H2,1-5H3,(H,26,30)/t22-,23+/m0/s1
• InChIKey: KIYYGGAIENMFBA-XZOQPEGZSA-N
• XLogP: 3.74
• TPSA: 139.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate (CID 101151477) is tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is KIYYGGAIENMFBA-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H35N3O7S/c1-18(2)16-27(36(33,34)21-13-9-12-20(15-21)28(31)32)17-23(29)22(14-19-10-7-6-8-11-19)26-24(30)35-25(3,4)5/h6-13,15,18,22-23,29H,14,16-17H2,1-5H3,(H,26,30)/t22-,23+/m0/s1.

What are the key properties of tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?

tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 521.64 g/mol, XLogP of 3.74, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 101151477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).